2008 |
10 | EE | Yutaka Imamura,
Hiromi Nakai:
Energy density analysis for second-order Møller-Plesset perturbation theory and coupled-cluster theory with singles and doubles: Application to C2H4-CH4 complexes.
Journal of Computational Chemistry 29(10): 1555-1563 (2008) |
9 | EE | Takashi Tsuchimochi,
Masato Kobayashi,
Ayako Nakata,
Yutaka Imamura,
Hiromi Nakai:
Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory.
Journal of Computational Chemistry 29(14): 2311-2316 (2008) |
8 | EE | Yutaka Imamura,
Hiroyoshi Kiryu,
Hiromi Nakai:
Colle-Salvetti-type correction for electron-nucleus correlation in the nuclear orbital plus molecular orbital theory.
Journal of Computational Chemistry 29(5): 735-740 (2008) |
2007 |
7 | EE | Tomoko Akama,
Masato Kobayashi,
Hiromi Nakai:
Implementation of divide-and-conquer method including Hartree-Fock exchange interaction.
Journal of Computational Chemistry 28(12): 2003-2012 (2007) |
6 | EE | Yutaka Imamura,
Takao Otsuka,
Hiromi Nakai:
Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approximation, and hybrid functionals.
Journal of Computational Chemistry 28(12): 2067-2074 (2007) |
5 | EE | Takao Otsuka,
Hiromi Nakai:
Wavelet transform analysis of ab initio molecular dynamics simulation: Application to core-excitation dynamics of BF3.
Journal of Computational Chemistry 28(6): 1137-1144 (2007) |
2006 |
4 | EE | Hiromi Nakai,
Yasuaki Kikuchi:
Energy density analysis of cluster size dependence of surface-molecule interactions (II): Formate adsorption onto a Cu(111) surface.
Journal of Computational Chemistry 27(8): 917-925 (2006) |
2005 |
3 | EE | Mari Tamaoki,
Yusuke Yamauchi,
Hiromi Nakai:
Short-time Fourier transform analysis of ab initio molecular dynamics simulation: Collision reaction between CN and C4H6.
Journal of Computational Chemistry 26(5): 436-442 (2005) |
2004 |
2 | EE | Ayako Nakata,
T. Baba,
H. Takahashi,
Hiromi Nakai:
Theoretical study on the excited states of psoralen compounds bonded to a thymine residue.
Journal of Computational Chemistry 25(2): 179-188 (2004) |
1 | EE | Ayako Nakata,
T. Baba,
H. Takahashi,
Hiromi Nakai:
Theoretical study on the excited states of psoralen compounds bonded to a thymine residue.
Journal of Computational Chemistry 25(3): 309 (2004) |